(1R,2R,4S,6S,9S,11R)-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one

C21H27NO2 — CID 10544061

IUPAC(1R,2R,4S,6S,9S,11R)-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one
SMILESC[C@H]1C[C@@]2(c3ccccc3)O[C@@]3(C)[C@H](C[C@H]4C[C@@H]3C4(C)C)N2C1=O
InChIInChI=1S/C21H27NO2/c1-13-12-21(14-8-6-5-7-9-14)22(18(13)23)17-11-15-10-16(19(15,2)3)20(17,4)24-21/h5-9,13,15-17H,10-12H2,1-4H3/t13-,15+,16+,17-,20+,21-/m0/s1
InChIKeyVGRRFZFIMNAFAN-KESHLRAWSA-N
MW325.45 g/mol
LogP3.93
Rot. Bonds1

About (1R,2R,4S,6S,9S,11R)-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one

(1R,2R,4S,6S,9S,11R)-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one (PubChem CID 10544061) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (1R,2R,4S,6S,9S,11R)-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one.

Molecular Properties

Compound Name(1R,2R,4S,6S,9S,11R)-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one
PubChem CID10544061
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(1R,2R,4S,6S,9S,11R)-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one
SMILESC[C@H]1C[C@@]2(c3ccccc3)O[C@@]3(C)[C@H](C[C@H]4C[C@@H]3C4(C)C)N2C1=O
InChIInChI=1S/C21H27NO2/c1-13-12-21(14-8-6-5-7-9-14)22(18(13)23)17-11-15-10-16(19(15,2)3)20(17,4)24-21/h5-9,13,15-17H,10-12H2,1-4H3/t13-,15+,16+,17-,20+,21-/m0/s1
InChIKeyVGRRFZFIMNAFAN-KESHLRAWSA-N
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2R,4S,6S,9S,11R)-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one with MolForge

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Related Compounds

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CID 100999081
(1S,2S,7R,9S)-2,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[7.1.1.02,7]undecane-4,6-dione
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(4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole
CID 10497433
1-fluoro-2,3-dimethyl-2-phenylaziridine
CID 12547280
(1R)-2-phenyl-1-[(1R,2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 122130654
2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 57358170
4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 20612674
(1S,2S,6S,8S)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 142649118
(S)-phenyl-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 71773542
(1R,2R,6S,8R)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 91272784
(S)-phenyl-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 122130235

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6S,9S,11R)-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one?
The IUPAC name of (1R,2R,4S,6S,9S,11R)-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one (CID 10544061) is (1R,2R,4S,6S,9S,11R)-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one.
What is the SMILES notation for (1R,2R,4S,6S,9S,11R)-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one?
The canonical SMILES for (1R,2R,4S,6S,9S,11R)-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one is C[C@H]1C[C@@]2(c3ccccc3)O[C@@]3(C)[C@H](C[C@H]4C[C@@H]3C4(C)C)N2C1=O.
What is the InChIKey of (1R,2R,4S,6S,9S,11R)-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one?
The InChIKey is VGRRFZFIMNAFAN-KESHLRAWSA-N. The full InChI is InChI=1S/C21H27NO2/c1-13-12-21(14-8-6-5-7-9-14)22(18(13)23)17-11-15-10-16(19(15,2)3)20(17,4)24-21/h5-9,13,15-17H,10-12H2,1-4H3/t13-,15+,16+,17-,20+,21-/m0/s1.
What are the key properties of (1R,2R,4S,6S,9S,11R)-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one?
(1R,2R,4S,6S,9S,11R)-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one has a molecular weight of 325.45 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6S,9S,11R)-2,6,12,12-tetramethyl-4-phenyl-3-oxa-8-azatetracyclo[9.1.1.02,9.04,8]tridecan-7-one is sourced from PubChem (CID 10544061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).